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Journal of Computational Chemistry|December 24, 2024
Does Basis Set Superposition Error Significantly Affect Post-CCSD(T) Corrections?Vladimir Fishman, Emmanouil Semidalas, Margarita Shepelenko, et al.Journal of Computational Chemistry|March 28, 2025
On the Origin of the Rotational Barrier in EthaneVolker Staemmler, Robert FrankeJournal of Computational Chemistry|March 22, 2025
Physical Significance of Descriptors to Predict the Band Center of High-Entropy NanoalloysYusuke Nanba, Michihisa KoyamaJournal of Computational Chemistry|April 7, 2025
Can Water Trigger Room-Temperature Formation of Benzofuran-2(3H)-one Scaffolds From Vinyldiazene Derivatives? Computational Insights Into an Unusual CyclizationUlviyya Askerova, Yusif Abdullayev, Namiq Shikhaliyev, et al.Journal of Computational Chemistry|April 3, 2025
CCPE: A Tool to Quickly Extract, Format, and Present the Outputs From Gaussian and VEDA Computational Chemistry ProgramsMehmet Bozuyla, Alpaslan Bayrakdar, Yusuf Sert, et al.Journal of Computational Chemistry|December 5, 2024
Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree-Fock ExchangeSuranjan ShilJournal of Computational Chemistry|December 5, 2024
Mechanism of Ampicillin Hydrolysis by New Delhi Metallo-β-Lactamase 1: Insight From QM/MM MP2 CalculationRui Lai, Hui LiJournal of Computational Chemistry|December 7, 2024
SeqDPI: A 1D-CNN approach for predicting binding affinity of kinase inhibitorsVinay Priy Mishra, Yogendra Narain Singh, Feroz Khan, et al.Journal of Computational Chemistry|December 16, 2024
Groupy: An Open-Source Toolkit for Molecular Simulation and Property CalculationRuichen Liu, Li Wang, Xiangwen Zhang, et al.Journal of Computational Chemistry|December 16, 2024
Tuning Electronic Relaxation of Nanorings Through Their InterlockingLaura Alfonso-Hernandez, Victor M Freixas, Tammie Gibson, et al.Pageof 598